2-Methyl-4-nitro-1H-benzo[d]imidazole

Introduction

CAS No. :	76320-88-2	MDL No. :	MFCD02181148
Formula :	C8H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPNUZBBMRYRAPF-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	1512661
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.88
TPSA :	74.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	1.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.603 mg/ml ; 0.0034 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.223 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.373 mg/ml ; 0.0021 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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